3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid

C32H26N2O3 — CID 90682160

IUPAC3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
SMILESCOc1cccc(Cc2c[nH]c3cc(-c4ccc5c(Cc6cccc(C(=O)O)c6)c[nH]c5c4)ccc23)c1
InChIInChI=1S/C32H26N2O3/c1-37-27-7-3-5-21(15-27)14-26-19-34-31-17-23(9-11-29(26)31)22-8-10-28-25(18-33-30(28)16-22)13-20-4-2-6-24(12-20)32(35)36/h2-12,15-19,33-34H,13-14H2,1H3,(H,35,36)
InChIKeyHEKBSKPLRMEOIE-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.20
Rot. Bonds7

About 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid

3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid (PubChem CID 90682160) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
PubChem CID90682160
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
SMILESCOc1cccc(Cc2c[nH]c3cc(-c4ccc5c(Cc6cccc(C(=O)O)c6)c[nH]c5c4)ccc23)c1
InChIInChI=1S/C32H26N2O3/c1-37-27-7-3-5-21(15-27)14-26-19-34-31-17-23(9-11-29(26)31)22-8-10-28-25(18-33-30(28)16-22)13-20-4-2-6-24(12-20)32(35)36/h2-12,15-19,33-34H,13-14H2,1H3,(H,35,36)
InChIKeyHEKBSKPLRMEOIE-UHFFFAOYSA-N
XLogP7.20
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid (CID 90682160) is 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid is COc1cccc(Cc2c[nH]c3cc(-c4ccc5c(Cc6cccc(C(=O)O)c6)c[nH]c5c4)ccc23)c1.
What is the InChIKey of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid?
The InChIKey is HEKBSKPLRMEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-37-27-7-3-5-21(15-27)14-26-19-34-31-17-23(9-11-29(26)31)22-8-10-28-25(18-33-30(28)16-22)13-20-4-2-6-24(12-20)32(35)36/h2-12,15-19,33-34H,13-14H2,1H3,(H,35,36).
What are the key properties of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid?
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 7.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 90682160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).